3-Quinolinecarboxylicacid,6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-,ethyl ester (158585-86-5)

The systematic name of 6,8-Difluoro-1-(formylmethylamino)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester is 3-quinolinecarboxylic acid, 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, ethyl ester. With the CAS registry number 158585-86-5, it is also named as Ethyl 6,8-difluoro-1,4-dihydro-1-(N-methylformamido)-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylate. The product's category is API intermediates, its molecular formula is C₁₉H₂₂F₂N₄O₄ and its molecular weight is 408.40. 

The other characteristics of 6,8-Difluoro-1-(formylmethylamino)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester can be summarized as: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.53; (7)ACD/KOC (pH 5.5): 18.13; (8)ACD/KOC (pH 7.4): 100.92; (9)H bond acceptors: 8; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 73.4 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 100.6 cm³; (15)Molar Volume: 289.2 cm³; (16)Polarizability: 39.88×10^-24cm³; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 282.6 °C; (20)Enthalpy of Vaporization: 82.21 kJ/mol; (21)Boiling Point: 543.7 °C at 760 mmHg; (22)Vapour Pressure: 7.01E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:CCOC(=O)c1cn(c2c(c1=O)cc(c(c2F)N3CCN(CC3)C)F)N(C)C=O
InChI:InChI=1/C19H22F2N4O4/c1-4-29-19(28)13-10-25(23(3)11-26)16-12(18(13)27)9-14(20)17(15(16)21)24-7-5-22(2)6-8-24/h9-11H,4-8H2,1-3H3
InChIKey:XIGJGGWZMZNKHM-UHFFFAOYAJ
Std. InChI:InChI=1S/C19H22F2N4O4/c1-4-29-19(28)13-10-25(23(3)11-26)16-12(18(13)27)9-14(20)17(15(16)21)24-7-5-22(2)6-8-24/h9-11H,4-8H2,1-3H3
Std. InChIKey:XIGJGGWZMZNKHM-UHFFFAOYSA-N